OBConformerData Class Reference

Used to hold data on conformers or geometry optimization steps. More...

#include <openbabel/generic.h>

Inheritance diagram for OBConformerData:

Inheritance graph
[legend]

List of all members.

Public Member Functions

 OBConformerData ()
 OBConformerData (const OBConformerData &)
virtual OBGenericData * Clone (OBBase *) const
 ~OBConformerData ()
OBConformerData & operator= (const OBConformerData &)
void SetDimension (std::vector< unsigned short > vd)
void SetEnergies (std::vector< double > ve)
void SetForces (std::vector< std::vector< vector3 > > vf)
void SetVelocities (std::vector< std::vector< vector3 > > vv)
void SetDisplacements (std::vector< std::vector< vector3 > > vd)
void SetData (std::vector< std::string > vdat)
std::vector< unsigned short > GetDimension ()
std::vector< double > GetEnergies ()
std::vector< std::vector
< vector3 > > 		GetForces ()
std::vector< std::vector
< vector3 > > 		GetVelocities ()
std::vector< std::vector
< vector3 > > 		GetDisplacements ()
std::vector< std::string > GetData ()
void SetAttribute (const std::string &v)
void SetOrigin (const DataOrigin s)
virtual const std::string & GetAttribute () const
unsigned int GetDataType () const
virtual const std::string & GetValue () const
virtual DataOrigin GetOrigin () const

Protected Attributes

std::vector< unsigned short > _vDimension
std::vector< double > _vEnergies
std::vector< std::vector
< vector3 > > 		_vForces
std::vector< std::vector
< vector3 > > 		_vVelocity
std::vector< std::vector
< vector3 > > 		_vDisplace
std::vector< std::string > _vData
std::string _attr
unsigned int _type
DataOrigin _source

Detailed Description

Used to hold data on conformers or geometry optimization steps.

Supplements the support for multiple coordinate sets in OBMol, e.g., OBMol::GetConformer()

Constructor & Destructor Documentation

OBConformerData (  ) 

OBConformerData ( const OBConformerData &  src  ) 

~OBConformerData (  )  [inline]

Member Function Documentation

virtual OBGenericData* Clone ( OBBase *   )  const [inline, virtual]

Reimplemented from OBGenericData.

OBConformerData & operator= ( const OBConformerData &  src  ) 

void SetDimension ( std::vector< unsigned short >  vd  )  [inline]

void SetEnergies ( std::vector< double >  ve  )  [inline]

Referenced by OBForceField::GetConformers(), OBForceField::GetCoordinates(), and OBMol::SetEnergies().

void SetForces ( std::vector< std::vector< vector3 > >  vf  )  [inline]

Referenced by OBForceField::GetCoordinates().

void SetVelocities ( std::vector< std::vector< vector3 > >  vv  )  [inline]

void SetDisplacements ( std::vector< std::vector< vector3 > >  vd  )  [inline]

void SetData ( std::vector< std::string >  vdat  )  [inline]

std::vector<unsigned short> GetDimension (  )  [inline]

std::vector<double> GetEnergies (  )  [inline]

Referenced by OBMol::GetEnergies(), and OBMol::GetEnergy().

std::vector< std::vector< vector3 > > GetForces (  )  [inline]

std::vector< std::vector< vector3 > > GetVelocities (  )  [inline]

std::vector< std::vector< vector3 > > GetDisplacements (  )  [inline]

std::vector<std::string> GetData (  )  [inline]

void SetAttribute ( const std::string &  v  )  [inline, inherited]

Set the attribute (key), which can be used to retrieve this data.

Referenced by OBGastChrg::AssignPartialCharges(), OBForceField::GetAtomTypes(), OBMol::GetFormula(), OBForceField::GetPartialCharges(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

void SetOrigin ( const DataOrigin  s  )  [inline, inherited]

Set the origin of this data, which can be used to filter the data.

Referenced by OBGastChrg::AssignPartialCharges(), OpenBabel::CalcSignedVolume(), OBMol::FindAngles(), OBMol::FindSSSR(), OBMol::FindTorsions(), OBMol::GetFormula(), OBMol::GetSSSR(), OBDescriptor::PredictAndSave(), and OBMol::SetFormula().

virtual const std::string& GetAttribute (  )  const [inline, virtual, inherited]

Returns:
The attribute (key), which can be used to retrieve this data

Referenced by OBMoleculeFormat::MakeCombinedMolecule().

unsigned int GetDataType (  )  const [inline, inherited]

Returns:
the data type for this object as defined in OBGenericDataType

virtual const std::string& GetValue (  )  const [inline, virtual, inherited]

Base class returns a default value (the attribute type) but should never be called.

Reimplemented in OBCommentData, and OBPairData.

Referenced by OBDescriptor::FilterCompare(), and OBDescriptor::GetValues().

virtual DataOrigin GetOrigin (  )  const [inline, virtual, inherited]

Member Data Documentation

std::vector<unsigned short> _vDimension [protected]

Dimensionalities of conformers.

Referenced by OBConformerData::operator=().

std::vector<double> _vEnergies [protected]

Relative energies of conformers (preferably in kJ/mol).

Referenced by OBConformerData::operator=().

std::vector< std::vector< vector3 > > _vForces [protected]

Atomic forces for each conformer.

Referenced by OBConformerData::operator=().

std::vector< std::vector< vector3 > > _vVelocity [protected]

Atomic velocities for each conformer (e.g., trajectories).

Referenced by OBConformerData::operator=().

std::vector< std::vector< vector3 > > _vDisplace [protected]

Atomic displacements for each conformer (e.g., RMS distances).

Referenced by OBConformerData::operator=().

std::vector<std::string> _vData [protected]

Additional data (as strings).

Referenced by OBConformerData::operator=().

std::string _attr [protected, inherited]

attribute tag (e.g., "UnitCell", "Comment" or "Author")

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

unsigned int _type [protected, inherited]

attribute type -- declared for each subclass

Referenced by OBRotamerList::Clone(), and OBNasaThermoData::OBNasaThermoData().

DataOrigin _source [protected, inherited]

source of data for accounting

Referenced by OBChiralData::operator=(), OBTorsionData::operator=(), OBAngleData::operator=(), OBConformerData::operator=(), and OBSymmetryData::operator=().

The documentation for this class was generated from the following files: